element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 14:18:56 -125.033153 2.5307 BFGS: 1 14:18:56 -125.537120 1.2805 BFGS: 2 14:18:56 -125.697606 1.2166 BFGS: 3 14:18:56 -125.937717 1.0686 BFGS: 4 14:18:56 -126.081013 0.9328 BFGS: 5 14:18:56 -126.181583 0.8068 BFGS: 6 14:18:56 -126.265919 0.6887 BFGS: 7 14:18:56 -126.345737 0.6386 BFGS: 8 14:18:56 -126.424333 0.6499 BFGS: 9 14:18:56 -126.500997 0.6178 BFGS: 10 14:18:56 -126.572879 0.5463 BFGS: 11 14:18:56 -126.635645 0.4372 BFGS: 12 14:18:56 -126.683681 0.2892 BFGS: 13 14:18:56 -126.709430 0.0915 BFGS: 14 14:18:56 -126.711552 0.0330 BFGS: 15 14:18:56 -126.712032 0.0127 BFGS: 16 14:18:56 -126.712177 0.0021 BFGS: 17 14:18:56 -126.712181 0.0012 BFGS: 18 14:18:56 -126.712181 0.0003 BFGS: 19 14:18:56 -126.712181 0.0001 BFGS: 20 14:18:56 -126.712181 0.0000 BFGS: 21 14:18:56 -126.712181 0.0000 BFGS: 22 14:18:56 -126.712181 0.0000 Minimization converged after 22 steps. Maximum force component: 6.2289858178873e-09 eV/Angstrom Maximum stress component: 7.111180178959598e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.2573771 0.2573771 0.2573771 ] [0.7426229 0.7426229 0.2573771 ] [0.7426229 0.2573771 0.7426229 ] [0.2573771 0.7426229 0.7426229 ] [0.2573771 0.2573771 0.7426229 ] [0.7426229 0.7426229 0.7426229 ] [0.2573771 0.7426229 0.2573771 ] [0.7426229 0.2573771 0.2573771 ] [0.5 0.14672798 0.14672798] [0.5 0.85327202 0.14672798] [0.5 0.14672798 0.85327202] [0.5 0.85327202 0.85327202] [0.14672798 0.5 0.14672798] [0.14672798 0.5 0.85327202] [0.85327202 0.5 0.14672798] [0.85327202 0.5 0.85327202] [0.14672798 0.14672798 0.5 ] [0.85327202 0.14672798 0.5 ] [0.14672798 0.85327202 0.5 ] [0.85327202 0.85327202 0.5 ]] cellpar = Cell([[5.3670758172141735, 2.0460922994864244e-33, 1.1753283610102439e-32], [3.0891152218991106e-32, 5.3670758172141735, -6.40783267403944e-18], [-1.1242365701559468e-32, -6.4078326740394345e-18, 5.3670758172141735]]) forces = [[-7.76110345e-10 -7.76110345e-10 -7.76110345e-10] [ 7.76110345e-10 7.76110345e-10 -7.76110345e-10] [ 7.76110345e-10 -7.76110345e-10 7.76110345e-10] [-7.76110345e-10 7.76110345e-10 7.76110345e-10] [-7.76110345e-10 -7.76110345e-10 7.76110345e-10] [ 7.76110345e-10 7.76110345e-10 7.76110345e-10] [-7.76110345e-10 7.76110345e-10 -7.76110345e-10] [ 7.76110345e-10 -7.76110345e-10 -7.76110345e-10] [ 1.76411512e-31 6.22898582e-09 6.22898582e-09] [-3.52823024e-31 -6.22898582e-09 6.22898582e-09] [-5.67824554e-31 6.22898582e-09 -6.22898582e-09] [-2.42565829e-31 -6.22898582e-09 -6.22898582e-09] [ 6.22898582e-09 -7.43652719e-27 6.22898582e-09] [ 6.22898582e-09 7.43670360e-27 -6.22898582e-09] [-6.22898582e-09 -7.43723283e-27 6.22898582e-09] [-6.22898582e-09 7.43626257e-27 -6.22898582e-09] [ 6.22898582e-09 6.22898582e-09 -7.43661539e-27] [-6.22898582e-09 6.22898582e-09 -7.43732104e-27] [ 6.22898582e-09 -6.22898582e-09 7.43617436e-27] [-6.22898582e-09 -6.22898582e-09 7.43670360e-27]] stress = [ 7.11118018e-11 7.11118018e-11 7.11118018e-11 -6.13494315e-28 -4.56429517e-33 3.91757117e-50] energy per atom = -6.335609056850272 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0